Ba2LiHg3
Alexandria ALEXAlex-ID: agm003428131 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_769_spg69
Li4Hg3 BaHg2 BaHg
2022-02-13 12:22:36.259348
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003428131).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003428131
data_agm003428131
_cell_length_a 6.73160
_cell_length_b 6.73160
_cell_length_c 9.84676
_cell_angle_alpha 106.52666
_cell_angle_beta 106.52666
_cell_angle_gamma 99.65990
_cell_volume 394.79343
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.25000 0.75000 0.50000 1.00000
Ba2 Ba 0.75718 0.75718 0.00000 1.00000
Ba3 Ba 0.75000 0.25000 0.50000 1.00000
Ba4 Ba 0.24282 0.24282 1.00000 1.00000
Li1 Li 0.66603 0.66603 0.33206 1.00000
Li2 Li 0.33397 0.33397 0.66794 1.00000
Hg1 Hg 0.35095 0.82374 0.17469 1.00000
Hg2 Hg 0.17626 0.64905 0.82531 1.00000
Hg3 Hg 0.64905 0.17626 0.82531 1.00000
Hg4 Hg 0.82374 0.35095 0.17469 1.00000
Hg5 Hg 0.17479 0.17479 0.34958 1.00000
Hg6 Hg 0.82521 0.82521 0.65042 1.00000
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